2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane

• ChemBase ID: 155471
• Molecular Formular: C27H48
• Molecular Mass: 372.67002
• Monoisotopic Mass: 372.37560154
• SMILES: CC(C)CCCC(C)C1CCC2C1(CCC1C2CCC2C1(CCCC2)C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCCC2)C)C
• InChI: InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3
• InChIKey: XIIAYQZJNBULGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• IUPAC Traditional name: cholestane
• Synonyms: 5β-Cholestane; Coprostane

Database IDs

• CAS Number: 481-20-9
• MDL Number: MFCD00067141
• PubChem SID: 24892458; 162249609
• PubChem CID: 10202

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.905187
• LogD (pH = 7.4): 8.905187
• Log P: 8.905187
• Molar Refractivity: 118.097 cm^3
• Polarizability: 47.638096 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C27H48